benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate

C22H33NO5Si — CID 66593628

IUPACbenzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H33NO5Si/c1-16(24)19-13-23(21(26)27-14-17-10-8-7-9-11-17)18(12-20(19)25)15-28-29(5,6)22(2,3)4/h7-11,18-19H,12-15H2,1-6H3
InChIKeyXNJBWRQMNITBLZ-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.19
Rot. Bonds6

About benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate

benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 66593628) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
PubChem CID66593628
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Namebenzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H33NO5Si/c1-16(24)19-13-23(21(26)27-14-17-10-8-7-9-11-17)18(12-20(19)25)15-28-29(5,6)22(2,3)4/h7-11,18-19H,12-15H2,1-6H3
InChIKeyXNJBWRQMNITBLZ-UHFFFAOYSA-N
XLogP4.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate (CID 66593628) is benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate is CC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is XNJBWRQMNITBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-16(24)19-13-23(21(26)27-14-17-10-8-7-9-11-17)18(12-20(19)25)15-28-29(5,6)22(2,3)4/h7-11,18-19H,12-15H2,1-6H3.
What are the key properties of benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate?
benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 66593628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).